data_A1IXS
# 
_chem_comp.id                                    A1IXS 
_chem_comp.name                                  "2-azanyl-~{N}-[2-(4-bromophenyl)ethyl]-1,3-benzothiazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Br N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_chem_comp.pdbx_modified_date                    2025-10-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        376.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9HUV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1IXS CAF  C1  C  0 1 Y N N N N N -29.353 -14.515 14.367 -4.155 -0.943 0.001  CAF  A1IXS 1  
A1IXS CAC  C2  C  0 1 Y N N N N N -28.449 -13.547 14.500 -5.481 -0.538 0.000  CAC  A1IXS 2  
A1IXS SAU  S1  S  0 1 Y N N N N N -26.852 -13.463 14.075 -6.977 -1.469 0.001  SAU  A1IXS 3  
A1IXS CAB  C3  C  0 1 Y N N N N N -26.615 -11.976 14.617 -7.917 0.017  -0.000 CAB  A1IXS 4  
A1IXS NAA  N1  N  0 1 N N N N N N -25.478 -11.297 14.569 -9.294 0.078  -0.000 NAA  A1IXS 5  
A1IXS NAE  N2  N  0 1 Y N N N N N -27.742 -11.514 15.134 -7.134 1.044  -0.001 NAE  A1IXS 6  
A1IXS CAD  C4  C  0 1 Y N N N N N -28.767 -12.374 15.072 -5.808 0.825  -0.000 CAD  A1IXS 7  
A1IXS CAI  C5  C  0 1 Y N N N N N -29.997 -12.170 15.512 -4.758 1.772  -0.001 CAI  A1IXS 8  
A1IXS CAH  C6  C  0 1 Y N N N N N -30.983 -13.123 15.410 -3.461 1.372  -0.001 CAH  A1IXS 9  
A1IXS CAG  C7  C  0 1 Y N N N N N -30.650 -14.318 14.816 -3.136 0.009  0.000  CAG  A1IXS 10 
A1IXS CAJ  C8  C  0 1 N N N N N N -31.629 -15.287 14.707 -1.724 -0.417 0.000  CAJ  A1IXS 11 
A1IXS OAK  O1  O  0 1 N N N N N N -32.815 -14.990 14.781 -1.446 -1.601 0.001  OAK  A1IXS 12 
A1IXS NAL  N3  N  0 1 N N N N N N -31.181 -16.524 14.539 -0.742 0.506  -0.000 NAL  A1IXS 13 
A1IXS CAM  C9  C  0 1 N N N N N N -32.092 -17.670 14.454 0.660  0.084  0.000  CAM  A1IXS 14 
A1IXS CAN  C10 C  0 1 N N N N N N -32.875 -17.802 15.760 1.565  1.318  -0.000 CAN  A1IXS 15 
A1IXS CAO  C11 C  0 1 Y N N N N N -32.052 -18.244 16.788 3.008  0.883  -0.000 CAO  A1IXS 16 
A1IXS CAP  C12 C  0 1 Y N N N N N -30.686 -18.413 16.599 3.669  0.683  -1.198 CAP  A1IXS 17 
A1IXS CAQ  C13 C  0 1 Y N N N N N -29.885 -18.855 17.638 4.993  0.285  -1.198 CAQ  A1IXS 18 
A1IXS CAR  C14 C  0 1 Y N N N N N -30.457 -19.136 18.867 5.655  0.087  -0.000 CAR  A1IXS 19 
A1IXS BRAV BR1 BR 0 0 N N N N N N -29.391 -19.737 20.249 7.466  -0.458 0.000  BRAV A1IXS 20 
A1IXS CAS  C15 C  0 1 Y N N N N N -31.819 -18.971 19.066 4.993  0.287  1.198  CAS  A1IXS 21 
A1IXS CAT  C16 C  0 1 Y N N N N N -32.615 -18.526 18.023 3.671  0.690  1.197  CAT  A1IXS 22 
A1IXS H1   H1  H  0 1 N N N N N N -29.076 -15.453 13.910 -3.911 -1.995 0.006  H1   A1IXS 23 
A1IXS H2   H2  H  0 1 N N N N N N -24.772 -11.858 14.136 -9.815 -0.740 0.000  H2   A1IXS 24 
A1IXS H3   H3  H  0 1 N N N N N N -30.236 -11.221 15.968 -4.991 2.827  -0.001 H3   A1IXS 25 
A1IXS H4   H4  H  0 1 N N N N N N -31.980 -12.940 15.782 -2.673 2.110  -0.002 H4   A1IXS 26 
A1IXS H5   H5  H  0 1 N N N N N N -30.196 -16.679 14.468 -0.964 1.451  -0.000 H5   A1IXS 27 
A1IXS H6   H6  H  0 1 N N N N N N -32.794 -17.519 13.620 0.860  -0.513 0.890  H6   A1IXS 28 
A1IXS H7   H7  H  0 1 N N N N N N -31.510 -18.588 14.282 0.860  -0.513 -0.890 H7   A1IXS 29 
A1IXS H8   H8  H  0 1 N N N N N N -33.293 -16.821 16.030 1.365  1.914  -0.891 H8   A1IXS 30 
A1IXS H9   H9  H  0 1 N N N N N N -33.693 -18.523 15.618 1.365  1.915  0.889  H9   A1IXS 31 
A1IXS H10  H10 H  0 1 N N N N N N -30.247 -18.198 15.636 3.152  0.838  -2.133 H10  A1IXS 32 
A1IXS H11  H11 H  0 1 N N N N N N -28.822 -18.980 17.491 5.510  0.129  -2.133 H11  A1IXS 33 
A1IXS H12  H12 H  0 1 N N N N N N -32.257 -19.188 20.029 5.510  0.131  2.133  H12  A1IXS 34 
A1IXS H13  H13 H  0 1 N N N N N N -33.677 -18.398 18.173 3.155  0.850  2.132  H13  A1IXS 35 
A1IXS H14  H14 H  0 1 N N N N N N -25.612 -10.461 14.037 -9.741 0.938  -0.001 H14  A1IXS 36 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1IXS CAF CAC  DOUB Y N 1  
A1IXS CAF CAG  SING Y N 2  
A1IXS CAC SAU  SING Y N 3  
A1IXS CAC CAD  SING Y N 4  
A1IXS SAU CAB  SING Y N 5  
A1IXS CAB NAA  SING N N 6  
A1IXS CAB NAE  DOUB Y N 7  
A1IXS NAE CAD  SING Y N 8  
A1IXS CAD CAI  DOUB Y N 9  
A1IXS CAI CAH  SING Y N 10 
A1IXS CAH CAG  DOUB Y N 11 
A1IXS CAG CAJ  SING N N 12 
A1IXS CAJ OAK  DOUB N N 13 
A1IXS CAJ NAL  SING N N 14 
A1IXS NAL CAM  SING N N 15 
A1IXS CAM CAN  SING N N 16 
A1IXS CAN CAO  SING N N 17 
A1IXS CAO CAP  DOUB Y N 18 
A1IXS CAO CAT  SING Y N 19 
A1IXS CAP CAQ  SING Y N 20 
A1IXS CAQ CAR  DOUB Y N 21 
A1IXS CAR BRAV SING N N 22 
A1IXS CAR CAS  SING Y N 23 
A1IXS CAS CAT  DOUB Y N 24 
A1IXS CAF H1   SING N N 25 
A1IXS NAA H2   SING N N 26 
A1IXS CAI H3   SING N N 27 
A1IXS CAH H4   SING N N 28 
A1IXS NAL H5   SING N N 29 
A1IXS CAM H6   SING N N 30 
A1IXS CAM H7   SING N N 31 
A1IXS CAN H8   SING N N 32 
A1IXS CAN H9   SING N N 33 
A1IXS CAP H10  SING N N 34 
A1IXS CAQ H11  SING N N 35 
A1IXS CAS H12  SING N N 36 
A1IXS CAT H13  SING N N 37 
A1IXS NAA H14  SING N N 38 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1IXS InChI            InChI                1.06  "InChI=1S/C16H14BrN3OS/c17-12-4-1-10(2-5-12)7-8-19-15(21)11-3-6-13-14(9-11)22-16(18)20-13/h1-6,9H,7-8H2,(H2,18,20)(H,19,21)" 
A1IXS InChIKey         InChI                1.06  BMEXBFSZNBTWKI-UHFFFAOYSA-N                                                                                                  
A1IXS SMILES_CANONICAL CACTVS               3.385 "Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Br)cc3"                                                                                       
A1IXS SMILES           CACTVS               3.385 "Nc1sc2cc(ccc2n1)C(=O)NCCc3ccc(Br)cc3"                                                                                       
A1IXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)c2ccc3c(c2)sc(n3)N)Br"                                                                                     
A1IXS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)c2ccc3c(c2)sc(n3)N)Br"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IXS 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-azanyl-~{N}-[2-(4-bromophenyl)ethyl]-1,3-benzothiazole-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IXS "Create component" 2024-12-27 PDBE 
A1IXS "Initial release"  2025-10-22 RCSB 
# 
